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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
AM1 AM1 '(S)-2-AMINO-3-(3-CARBOXY-5-METHYLISO' non-polymer 23 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AM1
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
AM1 O5 O OC -0.500 0.000 0.000 0.000
AM1 C7 C C 0.000 -0.903 0.844 -0.192
AM1 O4 O OC -0.500 -0.641 2.066 -0.129
AM1 C6 C CH1 0.000 -2.306 0.390 -0.501
AM1 H4 H H 0.000 -2.270 -0.474 -1.179
AM1 N2 N NH2 0.000 -3.047 1.486 -1.140
AM1 H6 H H 0.000 -2.572 2.345 -1.394
AM1 H5 H H 0.000 -4.037 1.390 -1.333
AM1 C5 C CH2 0.000 -3.009 -0.010 0.798
AM1 H2 H H 0.000 -3.122 0.869 1.436
AM1 H3 H H 0.000 -2.412 -0.762 1.318
AM1 C4 C CR5 0.000 -4.368 -0.579 0.479
AM1 C2 C CR5 0.000 -4.711 -1.935 0.220
AM1 C1 C C 0.000 -3.794 -3.099 0.203
AM1 O2 O OC -0.500 -2.575 -2.939 0.437
AM1 O1 O OC -0.500 -4.237 -4.242 -0.047
AM1 C3 C CR5 0.000 -5.546 0.079 0.380
AM1 C8 C CH3 0.000 -5.768 1.559 0.564
AM1 H10 H H 0.000 -5.187 2.094 -0.141
AM1 H9 H H 0.000 -6.793 1.783 0.420
AM1 H8 H H 0.000 -5.480 1.840 1.544
AM1 O3 O O2 0.000 -6.476 -0.838 0.080
AM1 N1 N NRD5 0.000 -6.002 -1.946 -0.006
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
AM1 O5 n/a C7 START
AM1 C7 O5 C6 .
AM1 O4 C7 . .
AM1 C6 C7 C5 .
AM1 H4 C6 . .
AM1 N2 C6 H5 .
AM1 H6 N2 . .
AM1 H5 N2 . .
AM1 C5 C6 C4 .
AM1 H2 C5 . .
AM1 H3 C5 . .
AM1 C4 C5 C3 .
AM1 C2 C4 C1 .
AM1 C1 C2 O1 .
AM1 O2 C1 . .
AM1 O1 C1 . .
AM1 C3 C4 O3 .
AM1 C8 C3 H8 .
AM1 H10 C8 . .
AM1 H9 C8 . .
AM1 H8 C8 . .
AM1 O3 C3 N1 .
AM1 N1 O3 . END
AM1 C2 N1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
AM1 O1 C1 deloc 1.250 0.020
AM1 O2 C1 deloc 1.250 0.020
AM1 C1 C2 single 1.490 0.020
AM1 C2 N1 double 1.350 0.020
AM1 C2 C4 single 1.490 0.020
AM1 N1 O3 single 1.337 0.020
AM1 O3 C3 single 1.370 0.020
AM1 C3 C4 double 1.490 0.020
AM1 C8 C3 single 1.506 0.020
AM1 C4 C5 single 1.510 0.020
AM1 C5 C6 single 1.524 0.020
AM1 H2 C5 single 1.092 0.020
AM1 H3 C5 single 1.092 0.020
AM1 N2 C6 single 1.450 0.020
AM1 C6 C7 single 1.500 0.020
AM1 H4 C6 single 1.099 0.020
AM1 H5 N2 single 1.010 0.020
AM1 H6 N2 single 1.010 0.020
AM1 O4 C7 deloc 1.250 0.020
AM1 C7 O5 deloc 1.250 0.020
AM1 H8 C8 single 1.059 0.020
AM1 H9 C8 single 1.059 0.020
AM1 H10 C8 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
AM1 O5 C7 O4 123.000 3.000
AM1 O5 C7 C6 118.500 3.000
AM1 O4 C7 C6 118.500 3.000
AM1 C7 C6 H4 108.810 3.000
AM1 C7 C6 N2 109.470 3.000
AM1 C7 C6 C5 109.470 3.000
AM1 H4 C6 N2 109.470 3.000
AM1 H4 C6 C5 108.340 3.000
AM1 N2 C6 C5 109.470 3.000
AM1 C6 N2 H6 120.000 3.000
AM1 C6 N2 H5 120.000 3.000
AM1 H6 N2 H5 120.000 3.000
AM1 C6 C5 H2 109.470 3.000
AM1 C6 C5 H3 109.470 3.000
AM1 C6 C5 C4 109.470 3.000
AM1 H2 C5 H3 107.900 3.000
AM1 H2 C5 C4 109.470 3.000
AM1 H3 C5 C4 109.470 3.000
AM1 C5 C4 C2 126.000 3.000
AM1 C5 C4 C3 126.000 3.000
AM1 C2 C4 C3 108.000 3.000
AM1 C4 C2 C1 117.000 3.000
AM1 C4 C2 N1 108.000 3.000
AM1 C1 C2 N1 126.000 3.000
AM1 C2 C1 O2 120.000 3.000
AM1 C2 C1 O1 120.000 3.000
AM1 O2 C1 O1 123.000 3.000
AM1 C4 C3 C8 126.000 3.000
AM1 C4 C3 O3 108.000 3.000
AM1 C8 C3 O3 108.000 3.000
AM1 C3 C8 H10 109.470 3.000
AM1 C3 C8 H9 109.470 3.000
AM1 C3 C8 H8 109.470 3.000
AM1 H10 C8 H9 109.470 3.000
AM1 H10 C8 H8 109.470 3.000
AM1 H9 C8 H8 109.470 3.000
AM1 C3 O3 N1 120.000 3.000
AM1 O3 N1 C2 108.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
AM1 var_1 O5 C7 C6 C5 80.032 20.000 3
AM1 var_2 C7 C6 N2 H5 -173.774 20.000 1
AM1 var_3 C7 C6 C5 C4 -175.033 20.000 3
AM1 var_4 C6 C5 C4 C3 -90.413 20.000 2
AM1 CONST_1 C5 C4 C2 C1 0.000 0.000 0
AM1 CONST_2 C4 C2 N1 O3 0.000 0.000 0
AM1 var_5 C4 C2 C1 O1 -179.735 20.000 1
AM1 CONST_3 C5 C4 C3 O3 180.000 0.000 0
AM1 var_6 C4 C3 C8 H8 -60.331 20.000 1
AM1 CONST_4 C4 C3 O3 N1 0.000 0.000 0
AM1 CONST_5 C3 O3 N1 C2 0.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
AM1 chir_01 C6 C5 N2 C7 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
AM1 plan-1 C1 0.020
AM1 plan-1 O1 0.020
AM1 plan-1 O2 0.020
AM1 plan-1 C2 0.020
AM1 plan-2 C2 0.020
AM1 plan-2 C1 0.020
AM1 plan-2 N1 0.020
AM1 plan-2 C4 0.020
AM1 plan-2 O3 0.020
AM1 plan-2 C3 0.020
AM1 plan-2 C8 0.020
AM1 plan-2 C5 0.020
AM1 plan-3 N2 0.020
AM1 plan-3 C6 0.020
AM1 plan-3 H5 0.020
AM1 plan-3 H6 0.020
AM1 plan-4 C7 0.020
AM1 plan-4 C6 0.020
AM1 plan-4 O4 0.020
AM1 plan-4 O5 0.020
# ------------------------------------------------------
|
